1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine

C9H15ClF3NO2S — CID 54936376

IUPAC1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(CCCCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H15ClF3NO2S/c10-4-2-6-17(15,16)14-5-1-3-8(7-14)9(11,12)13/h8H,1-7H2
InChIKeyZSUWIBIXBMKIIW-UHFFFAOYSA-N
MW293.74 g/mol
LogP2.22
Rot. Bonds4

About 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine

1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine (PubChem CID 54936376) has the molecular formula C9H15ClF3NO2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine
PubChem CID54936376
Molecular FormulaC9H15ClF3NO2S
Molecular Weight293.74 g/mol
Exact Mass293.05
IUPAC Name1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(CCCCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H15ClF3NO2S/c10-4-2-6-17(15,16)14-5-1-3-8(7-14)9(11,12)13/h8H,1-7H2
InChIKeyZSUWIBIXBMKIIW-UHFFFAOYSA-N
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine (CID 54936376) is 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine is O=S(=O)(CCCCl)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine?
The InChIKey is ZSUWIBIXBMKIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO2S/c10-4-2-6-17(15,16)14-5-1-3-8(7-14)9(11,12)13/h8H,1-7H2.
What are the key properties of 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine?
1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine has a molecular weight of 293.74 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 54936376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).